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Title: Materials Data on Co(PO3)3 by Materials Project

Abstract

Co(PO3)3 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.51 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom.more » In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.« less

Publication Date:
Other Number(s):
mp-763250
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Co(PO3)3; Co-O-P
OSTI Identifier:
1293344
DOI:
https://doi.org/10.17188/1293344

Citation Formats

The Materials Project. Materials Data on Co(PO3)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1293344.
The Materials Project. Materials Data on Co(PO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1293344
The Materials Project. 2017. "Materials Data on Co(PO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1293344. https://www.osti.gov/servlets/purl/1293344. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1293344,
title = {Materials Data on Co(PO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Co(PO3)3 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.51 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.},
doi = {10.17188/1293344},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}